[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

C28H20ClF3O5 — CID 4146180

About [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate

[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 4146180) has the molecular formula C28H20ClF3O5 and a molecular weight of 528.91 g/mol. Its IUPAC name is [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
• PubChem CID: 4146180
• Molecular Formula: C28H20ClF3O5
• Molecular Weight: 528.91 g/mol
• Exact Mass: 528.10
• IUPAC Name: [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
• SMILES: CC(C)c1ccc(C=CC(=O)Oc2ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc3c2)cc1
• InChI: InChI=1S/C28H20ClF3O5/c1-16(2)18-10-7-17(8-11-18)9-14-24(33)35-19-12-13-20-23(15-19)37-27(28(30,31)32)26(25(20)34)36-22-6-4-3-5-21(22)29/h3-16H,1-2H3
• InChIKey: GXTAJGSASDSAJF-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.91
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

The IUPAC name of [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate (CID 4146180) is [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate.

What is the SMILES notation for [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

The canonical SMILES for [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(C=CC(=O)Oc2ccc3c(=O)c(Oc4ccccc4Cl)c(C(F)(F)F)oc3c2)cc1.

What is the InChIKey of [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

The InChIKey is GXTAJGSASDSAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3O5/c1-16(2)18-10-7-17(8-11-18)9-14-24(33)35-19-12-13-20-23(15-19)37-27(28(30,31)32)26(25(20)34)36-22-6-4-3-5-21(22)29/h3-16H,1-2H3.

What are the key properties of [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate?

[3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 528.91 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 4146180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).